 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0107       0.543      2786.54       0.591
     ANGL bond angles (degs)        6406       2.000        1.29       0.805      8296.76       1.295
     TORS split-harmonic tors       1049       0.000       23.19       1.482         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.19                  3175.68       3.027
     TRIG.onal planes (angs)         110       2.000      0.0089       0.445        43.61       0.396
     PLAN general plane (angs)       666       5.000      0.0168       0.839      2341.28       3.515
     BCORrelations (angs*2)         4718      20.000       1.603       0.273      7057.78       1.496
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5133       4.000                             32789.77
     CHIRAL (gelly semiharmon)       584       5.000                                14.05
     SIM similarity restraint for NCS and/or TARGET                               6007.02
     OCCSUM restraint on sum of occupanies                                           0.00       as none defined
     DISTAN utility restraints interatomic distance                                  0.00       as none defined
     UTILANGLE utility angle restraints                                              0.00       as none defined
     UTILTOR utility restraints on torsion angles                                    0.00       as none defined
     Peptide omega torsion angles                           3.11 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:         5 bond angles.  Worst is     6.2 sigs    94.25 degs A|186:N=CA=C (HIS)

 Weighted rms      0.0107         1.288  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.689       1.506      -0.183       0.039      -4.682    A|187:CB=CG (PRO)
       1.590       1.524      -0.066       0.020      -3.323    A|187:CA=C (PRO)
       1.411       1.336      -0.075       0.023      -3.274    A|185:C(THR)=A|186:N(HIS)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
      94.254     111.000      16.746       2.700       6.202    A|186:N=CA=C (HIS)
     135.370     121.700     -13.670       2.500      -5.468    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     135.176     121.700     -13.476       2.500      -5.391    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
      97.252     111.000      13.748       2.700       5.092    B|218:N=CA=C (GLU)
      97.318     111.000      13.682       2.700       5.067    B|222:N=CA=C (PHE)
      98.101     111.000      12.899       2.700       4.778    A|86:N=CA=C (ASP)
     133.475     121.700     -11.775       2.500      -4.710    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     130.152     117.100     -13.052       2.800      -4.661    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     129.719     117.100     -12.619       2.800      -4.507    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     112.779     121.100       8.321       1.900       4.379    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     131.673     121.700      -9.973       2.500      -3.989    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     125.176     119.300      -5.876       1.500      -3.918    B|186:C(HIS)=B|187:N(PRO)=B|187:CA(PRO)
     121.419     111.000     -10.419       2.700      -3.859    B|86:N=CA=C (ASP)
     100.643     111.000      10.357       2.700       3.836    B|155:N=CA=C (TRP)
     131.132     121.700      -9.432       2.500      -3.773    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     131.066     121.700      -9.366       2.500      -3.746    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     135.945     127.000      -8.945       2.400      -3.727    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     120.697     111.000      -9.697       2.700      -3.592    B|122:N=CA=C (LYS)
     121.973     113.100      -8.873       2.500      -3.549    B|88:N=CA=C (GLY)
     130.550     121.700      -8.850       2.500      -3.540    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     116.901     110.200      -6.701       1.900      -3.527    B|215:CB=CA=C (LEU)
     101.537     111.000       9.463       2.700       3.505    A|93:N=CA=C (LEU)
     121.103     112.100      -9.003       2.600      -3.463    A|87:N=CA=C (PRO)
     120.170     111.000      -9.170       2.700      -3.396    A|147:N=CA=C (LYS)
     120.687     110.500     -10.187       3.000      -3.396    B|104:CD1=CG=CD2 (LEU)
     116.697     110.600      -6.097       1.800      -3.387    A|9:N=CA=CB (ARG)
     120.734     113.400      -7.334       2.200      -3.334    B|178:CA=CB=CG (GLU)
     130.022     121.700      -8.322       2.500      -3.329    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     119.933     111.000      -8.933       2.700      -3.309    B|239:N=CA=C (ASN)
     119.853     111.000      -8.853       2.700      -3.279    A|239:N=CA=C (ASN)
     103.639     112.100       8.461       2.600       3.254    A|216:N=CA=C (PRO)
     126.079     117.100      -8.979       2.800      -3.207    B|9:CA(ARG)=B|9:C(ARG)=B|10:N(PRO)
     113.545     120.600       7.055       2.200       3.207    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     119.655     111.000      -8.655       2.700      -3.205    B|147:N=CA=C (LYS)
     119.037     113.600      -5.437       1.700      -3.198    A|186:CA=CB=CG (HIS)
     122.617     115.300      -7.317       2.300      -3.181    B|215:CA=CB=CG (LEU)
     116.744     110.400      -6.344       2.000      -3.172    B|217:CB=CA=C (GLU)
     129.541     121.700      -7.841       2.500      -3.136    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     113.560     120.100       6.540       2.100       3.114    B|215:CA=C=O (LEU)
     120.248     113.400      -6.848       2.200      -3.113    B|89:CA=CB=CG (GLU)
     129.462     121.700      -7.762       2.500      -3.105    A|155:C(TRP)=A|156:N(ASP)=A|156:CA(ASP)
     116.188     110.300      -5.888       1.900      -3.099    A|154:N=CA=CB (THR)
     100.085     103.800       3.715       1.200       3.096    A|187:CG=CD=N (PRO)
     104.231     110.400       6.169       2.000       3.085    B|178:CB=CA=C (GLU)
     115.303     121.100       5.797       1.900       3.051    B|186:O(HIS)=B|186:C(HIS)=B|187:N(PRO)
     116.485     110.400      -6.085       2.000      -3.042    B|146:CB=CA=C (GLU)
     102.865     111.000       8.135       2.700       3.013    B|46:N=CA=C (TYR)
     118.124     111.800      -6.324       2.100      -3.012    B|184:CG=CD=NE (ARG)
     125.523     117.100      -8.423       2.800      -3.008    B|186:CA(HIS)=B|186:C(HIS)=B|187:N(PRO)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.858      90.000      87.142      20.000       4.357    B|81:CA=CB=CG=CD1 (PHE)
       8.575      90.000      81.425      20.000       4.071    B|53:CA=CB=CG=CD1 (TRP)
       8.724      90.000      81.276      20.000       4.064    A|81:CA=CB=CG=CD1 (PHE)
       9.271      90.000      80.729      20.000       4.036    A|53:CA=CB=CG=CD1 (TRP)
     120.224     180.000      59.776      15.000       3.985    B|220:CA=CB=CG=SD (MET)
     119.152      60.000     -59.152      15.000      -3.943    B|217:CA=CB=CG=CD (GLU)
      12.267      90.000      77.733      20.000       3.887    A|139:CA=CB=CG=CD1 (TYR)
    -122.015    -180.000     -57.985      15.000      -3.866    A|60:N=CA=CB=CG (MET)
      12.713      90.000      77.287      20.000       3.864    B|139:CA=CB=CG=CD1 (TYR)
    -117.853     -60.000      57.853      15.000       3.857    A|220:N=CA=CB=CG (MET)
    -117.363     -60.000      57.363      15.000       3.824    A|230:N=CA=CB=CG (LYS)
    -122.818    -180.000     -57.182      15.000      -3.812    B|60:N=CA=CB=CG (MET)
       2.979      60.000      57.021      15.000       3.801    B|12:CA=CB=CG=CD2 (LEU)
    -123.020    -180.000     -56.980      15.000      -3.799    B|287:N=CA=CB=SG (CYS)
    -123.950    -180.000     -56.050      15.000      -3.737    B|208:N=CA=CB=CG (LEU)
    -124.069    -180.000     -55.931      15.000      -3.729    A|287:N=CA=CB=SG (CYS)
     124.327     180.000      55.673      15.000       3.712    B|104:CA=CB=CG=CD2 (LEU)
    -124.353    -180.000     -55.647      15.000      -3.710    B|22:CG=CD=CE=NZ (LYS)
    -124.735    -180.000     -55.265      15.000      -3.684    A|106:CA=CB=CG=CD (LYS)
     125.120     180.000      54.880      15.000       3.659    A|122:CA=CB=CG=CD (LYS)
     114.447      60.000     -54.447      15.000      -3.630    B|289:CA=CB=CG=CD2 (LEU)
     114.237      60.000     -54.237      15.000      -3.616    A|289:CA=CB=CG=CD2 (LEU)
    -113.701     -60.000      53.701      15.000       3.580    A|206:CB=CG=CD=CE (LYS)
    -126.323    -180.000     -53.677      15.000      -3.578    B|184:CB=CG=CD=NE (ARG)
    -113.261     -60.000      53.261      15.000       3.551    A|93:CA=CB=CG=CD2 (LEU)
    -126.936    -180.000     -53.064      15.000      -3.538    A|289:N=CA=CB=CG (LEU)
    -127.185    -180.000     -52.815      15.000      -3.521    B|242:N=CA=CB=CG2 (THR)
    -127.195    -180.000     -52.805      15.000      -3.520    B|289:N=CA=CB=CG (LEU)
    -112.749     -60.000      52.749      15.000       3.517    B|206:CB=CG=CD=CE (LYS)
     112.357      60.000     -52.357      15.000      -3.490    B|154:N=CA=CB=CG2 (THR)
    -128.531    -180.000     -51.469      15.000      -3.431    B|9:N=CA=CB=CG (ARG)
     128.932     180.000      51.068      15.000       3.405    A|111:CA=CB=CG=CD2 (LEU)
     129.021     180.000      50.979      15.000       3.399    A|94:CA=CB=CG=CD (GLU)
     129.461     180.000      50.539      15.000       3.369    A|16:CG=CD=CE=NZ (LYS)
     129.609     180.000      50.391      15.000       3.359    B|111:CA=CB=CG=CD2 (LEU)
    -130.097    -180.000     -49.903      15.000      -3.327    A|275:CA=CB=CG=CD (ARG)
    -130.227    -180.000     -49.773      15.000      -3.318    B|20:N=CA=CB=CG (LEU)
    -130.374    -180.000     -49.626      15.000      -3.308    B|275:CA=CB=CG=CD (ARG)
    -109.391     -60.000      49.391      15.000       3.293    A|184:CB=CG=CD=NE (ARG)
    -131.444    -180.000     -48.556      15.000      -3.237    A|12:N=CA=CB=CG (LEU)
    -108.382     -60.000      48.382      15.000       3.225    B|181:N=CA=CB=CG (GLU)
      11.700      60.000      48.300      15.000       3.220    B|215:N=CA=CB=CG (LEU)
    -132.378    -180.000     -47.622      15.000      -3.175    A|186:N=CA=CB=CG (HIS)
    -107.411     -60.000      47.411      15.000       3.161    B|31:N=CA=CB=CG (LEU)
    -132.742    -180.000     -47.258      15.000      -3.151    B|58:N=CA=CB=CG (LEU)
     107.062      60.000     -47.062      15.000      -3.137    A|234:CG=CD=CE=NZ (LYS)
    -133.082    -180.000     -46.918      15.000      -3.128    B|260:N=CA=CB=CG (MET)
    -133.436    -180.000     -46.564      15.000      -3.104    A|184:N=CA=CB=CG (ARG)
     133.702     180.000      46.298      15.000       3.087    A|204:CA=CB=CG1=CD1 (ILE)
     133.963     180.000      46.037      15.000       3.069    B|217:N=CA=CB=CG (GLU)
    -134.220    -180.000     -45.780      15.000      -3.052    B|247:CA=CB=CG=CD2 (LEU)
    -134.315    -180.000     -45.685      15.000      -3.046    A|122:N=CA=CB=CG (LYS)
    -150.732     -90.000      60.732      20.000       3.037    A|186:CA=CB=CG=ND1 (HIS)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.097       0.020       4.832    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
 
 Ideal-contact distance outliers, distances in Angstroms
      Actual    ContactD       Delta       Sigma Delta/Sigma
       2.317       3.270       0.953       0.200       4.764    A|185:C(THR)=A|186:O(HIS)
       2.987       3.860       0.873       0.200       4.367    A|87:CB(PRO)=A|247:CD2(LEU) symm: 1555=2675
       2.638       3.440       0.802       0.200       4.008    B|222:O(PHE)=B|223:CB(MET)
       2.723       3.520       0.797       0.200       3.985    B|184:CG=NH1 (ARG)
       3.085       3.880       0.795       0.200       3.975    B|243:CG1(VAL)=B|247:CD1(LEU)
       2.401       3.190       0.789       0.200       3.946    A|186:O(HIS)=A|187:CD(PRO)
       3.083       3.860       0.777       0.200       3.885    A|215:CD2(LEU)=A|220:CG(MET)
       3.102       3.870       0.768       0.200       3.839    B|215:CB(LEU)=B|216:CA(PRO)
       2.850       3.590       0.740       0.200       3.701    B|111:CA=CD1 (LEU)
       2.851       3.590       0.739       0.200       3.695    A|111:CA=CD1 (LEU)
       2.747       3.460       0.713       0.200       3.566    B|185:O=CG2 (THR)
       3.128       3.840       0.712       0.200       3.559    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.833       3.540       0.707       0.200       3.533    B|122:CB=CE (LYS)
       2.844       3.550       0.706       0.200       3.530    B|86:N(ASP)=B|87:CA(PRO)
       3.114       3.820       0.706       0.200       3.529    A|215:CD2(LEU)=A|220:SD(MET)
       2.734       3.440       0.706       0.200       3.529    A|93:O(LEU)=A|94:CB(GLU)
       2.344       3.040       0.696       0.200       3.479    A|216:O(PRO)=A|217:O(GLU)
       2.882       3.570       0.688       0.200       3.441    B|18:CA(VAL)=B|19:CD(PRO)
       2.583       3.270       0.687       0.200       3.435    A|216:C(PRO)=A|217:O(GLU)
       2.796       3.470       0.674       0.200       3.368    B|218:O(GLU)=B|219:CB(THR)
       2.377       3.040       0.663       0.200       3.316    B|185:O(THR)=B|186:O(HIS)
       2.931       3.590       0.659       0.200       3.297    B|31:CA=CD2 (LEU)
       2.942       3.590       0.648       0.200       3.238    A|289:CA=CD1 (LEU)
       2.949       3.590       0.641       0.200       3.205    B|289:CA=CD1 (LEU)
       2.629       3.270       0.641       0.200       3.204    A|86:O(ASP)=A|87:C(PRO)
       3.244       3.880       0.636       0.200       3.180    A|41:CD2(LEU)=A|58:CD2(LEU)
       2.755       3.390       0.635       0.200       3.174    B|57:C=CG2 (ILE)
       2.286       2.920       0.634       0.200       3.168    A|186:N=O (HIS)
       2.938       3.570       0.632       0.200       3.160    A|86:CA(ASP)=A|87:CD(PRO)
       2.194       2.820       0.626       0.200       3.128    A|217:O(GLU)=A|219:N(THR)
       2.654       3.270       0.616       0.200       3.080    A|91:O(SER)=A|92:C(GLY)
       2.975       3.590       0.615       0.200       3.077    B|104:CA=CD1 (LEU)
       2.657       3.270       0.613       0.200       3.066    A|217:O(GLU)=A|218:C(GLU)
       2.977       3.590       0.613       0.200       3.064    A|247:CA=CD2 (LEU)
       2.978       3.590       0.612       0.200       3.060    B|12:CA=CD2 (LEU)
       2.978       3.590       0.612       0.200       3.059    A|31:CA=CD1 (LEU)
       2.432       3.040       0.608       0.200       3.039    B|219:O(THR)=B|222:O(PHE)
       2.984       3.590       0.606       0.200       3.029    B|208:CA=CD1 (LEU)
       2.968       3.570       0.602       0.200       3.012    B|109:CA(LEU)=B|110:CD(PRO)
       2.669       3.270       0.601       0.200       3.007    B|9:O(ARG)=B|10:C(PRO)
 

  Have      0 atom centres with inverted chirality and 
            7 atom centres with approaching-planar chirality
  
 LSSR restraints for NCS
    Atoms that are pulled the hardest by LSSR NCS restraints: 
    (Consider whether side chain or residue NCS partners could be close yet 
     distinct. If so you may want to prune this out from the relevant NCS set.) 
       LSSR_grad_norm/           atom
    avg(LSSR_grad_norm)
             6.43                B|178:O (GLU)        
             5.52                B|207:CG1 (ILE)      
             5.17                A|183:OG (SER)       
             4.45                B|207:CD1 (ILE)      
             4.40                A|156:N (ASP)        
             4.37                B|156:N (ASP)        
             4.33                B|207:O (ILE)        
             4.18                A|7:O (THR)          
             4.18                B|178:CB (GLU)       
             3.97                A|7:C (THR)          
             3.84                A|183:CB (SER)       
             3.61                B|207:CB (ILE)       
             3.55                B|178:C (GLU)        
             3.22                B|92:CA (GLY)        
             3.14                A|7:CB (THR)         
 LSSR restraints for NCS
    Atoms with the highest function contribution.
    (Shows atoms with most different local environment between related copies)
       %_max_LSSR_NCS_funct          atom
            97.25                A|35:CG (GLN)        
            97.25                B|35:CG (GLN)        
            95.08                B|154:CG2 (THR)      
            95.08                A|154:CG2 (THR)      
            90.29                A|35:OE1 (GLN)       
            90.29                B|35:OE1 (GLN)       
            88.72                B|104:CD1 (LEU)      
            88.72                A|104:CD1 (LEU)      
            88.01                B|177:NE2 (GLN)      
            88.01                A|177:NE2 (GLN)      
            87.48                A|234:CD (LYS)       
            87.48                B|234:CD (LYS)       
            86.30                A|104:CD2 (LEU)      
            86.30                B|104:CD2 (LEU)      
            86.30                B|177:OE1 (GLN)      
            86.30                A|177:OE1 (GLN)      
            85.05                B|154:OG1 (THR)      
            85.05                A|154:OG1 (THR)      
            84.87                B|260:CG (MET)       
            84.87                A|260:CG (MET)       
            83.61                B|26:OE2 (GLU)       
            83.61                A|26:OE2 (GLU)       
            82.96                A|22:CG (LYS)        
            82.96                B|22:CG (LYS)        
            81.70                B|234:CG (LYS)       
            81.70                A|234:CG (LYS)       
            80.23                A|260:CE (MET)       
            80.23                B|260:CE (MET)       
            76.62                B|26:OE1 (GLU)       
            76.62                A|26:OE1 (GLU)       
            72.40                A|35:NE2 (GLN)       
            72.40                B|35:NE2 (GLN)       
            70.55                B|22:CD (LYS)        
            70.55                A|22:CD (LYS)        
            70.55                B|178:OE2 (GLU)      
            64.99                B|178:CD (GLU)       
            61.67                A|23:CE1 (TYR)       
            61.67                B|23:CE1 (TYR)       
            60.02                B|234:CE (LYS)       
            60.02                A|234:CE (LYS)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.777
        15.2     A|186:O(HIS)        
        13.7     A|186:C(HIS)        
        11.5     A|217:O(GLU)        
        10.8     A|187:CD(PRO)       
        10.4     A|186:CA(HIS)       
        10.2     A|187:N(PRO)        
         8.9     A|185:C(THR)        
         8.8     A|86:CA(ASP)        
         8.7     A|215:CD2(LEU)      
         8.1     A|186:N(HIS)        
         7.8     A|86:N(ASP)         
         7.7     A|187:CA(PRO)       
         7.5     B|155:C(TRP)        
         7.5     B|222:O(PHE)        
         7.4     A|247:CD2(LEU)      
         7.4     B|215:CB(LEU)       
         7.3     B|215:CA(LEU)       
         7.1     B|187:CA(PRO)       
         6.9     B|186:CA(HIS)       
         6.9     A|90:CG(PRO)        
         6.9     A|10:C(PRO)         
         6.8     A|85:C(ASN)         
         6.6     B|10:C(PRO)         
         6.5     B|86:CA(ASP)        
         6.5     A|89:CG(GLU)        
         6.5     B|186:C(HIS)        
         6.3     A|109:CA(LEU)       
         6.3     A|87:CB(PRO)        
         6.2     A|86:O(ASP)         
         6.1     B|187:N(PRO)        
         6.1     B|215:C(LEU)        
         5.9     A|87:CA(PRO)        
         5.7     A|185:O(THR)        
         5.7     B|86:N(ASP)         
         5.7     A|10:CA(PRO)        
         5.7     B|185:O(THR)        
         5.6     A|187:C(PRO)        
         5.6     A|93:O(LEU)         
         5.6     A|90:C(PRO)         
         5.6     B|184:CG(ARG)       
         5.6     B|87:CA(PRO)        
         5.5     A|87:C(PRO)         
         5.4     A|216:O(PRO)        
         5.4     B|10:CA(PRO)        
         5.3     B|90:CD(PRO)        
         5.3     A|91:C(SER)         
         5.3     A|86:OD1(ASP)       
         5.3     A|58:CD2(LEU)       
         5.2     A|94:CB(GLU)        
         5.2     B|223:CB(MET)       
         5.1     A|91:O(SER)         
         5.1     A|11:CA(PRO)        
         5.1     B|243:CG1(VAL)      
         5.1     A|11:C(PRO)         
         5.0     B|222:C(PHE)        
         5.0     B|109:CA(LEU)       
         5.0     A|90:CA(PRO)        
         5.0     B|12:CA(LEU)        
         4.9     A|9:CA(ARG)         
         4.9     A|90:O(PRO)         
         4.9     B|186:O(HIS)        
         4.8     A|218:C(GLU)        
         4.8     B|89:CA(GLU)        
         4.8     B|122:CB(LYS)       
         4.8     B|216:CA(PRO)       
         4.7     B|104:CD1(LEU)      
         4.7     B|156:N(ASP)        
         4.7     B|218:N(GLU)        
         4.7     A|93:C(LEU)         
         4.6     A|219:N(THR)        
         4.6     B|155:CA(TRP)       
         4.6     A|216:C(PRO)        
         4.5     B|9:O(ARG)          
         4.5     A|11:N(PRO)         
         4.5     B|90:CA(PRO)        
         4.5     B|9:CA(ARG)         
         4.4     B|156:CA(ASP)       
         4.4     B|218:O(GLU)        
         4.4     B|86:C(ASP)         
         4.4     B|187:CD(PRO)       
         4.3     A|86:C(ASP)         
         4.3     B|85:CA(ASN)        
         4.3     B|101:CA(PRO)       
         4.2     B|122:N(LYS)        
         4.2     B|46:CA(TYR)        
         4.2     A|46:CA(TYR)        
         4.2     A|84:C(VAL)         
         4.2     A|216:CD(PRO)       
         4.2     A|220:SD(MET)       
         4.1     B|219:O(THR)        
         4.1     B|111:CA(LEU)       
         4.1     A|85:O(ASN)         
         4.1     B|219:CB(THR)       
         4.1     B|90:C(PRO)         
         4.1     B|9:C(ARG)          
         4.1     A|215:CA(LEU)       
         4.1     A|247:CA(LEU)       
         4.1     B|218:CA(GLU)       
         4.1     B|20:CA(LEU)        
         4.1     B|186:N(HIS)        
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
